GENERAL INFO

Title: 000232271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -604.287432953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0652 -4.4326 0.0893 6.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0610 -70.8235 -79.7421 22.9836 0.8158 -0.2887

JOB |

Energies

Energy Value Units
SCF Done: -604.287424562 Eh
Zero-point correction 0.177452 Eh
Thermal correction to Energy 0.190196 Eh
Thermal correction to Enthalpy 0.191140 Eh
Thermal correction to Gibbs Free Energy 0.136381 Eh
Sum of electronic and zero-point Energies -604.109973 Eh
Sum of electronic and thermal Energies -604.097228 Eh
Sum of electronic and thermal Enthalpies -604.096284 Eh
Sum of electronic and thermal Free Energies -604.151043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0957 4.4035 0.1301 6.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8568 -71.5366 -79.7401 22.1982 -0.9029 -0.2082

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